4-chloro-2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine

C13H11ClFIN2OS — CID 66293244

IUPAC4-chloro-2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine
SMILESCOCc1nc(CSc2ccccc2F)nc(Cl)c1I
InChIInChI=1S/C13H11ClFIN2OS/c1-19-6-9-12(16)13(14)18-11(17-9)7-20-10-5-3-2-4-8(10)15/h2-5H,6-7H2,1H3
InChIKeyKHPXGCGIISAJQP-UHFFFAOYSA-N
MW424.67 g/mol
LogP4.31
Rot. Bonds5

About 4-chloro-2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine

4-chloro-2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine (PubChem CID 66293244) has the molecular formula C13H11ClFIN2OS and a molecular weight of 424.67 g/mol. Its IUPAC name is 4-chloro-2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine
PubChem CID66293244
Molecular FormulaC13H11ClFIN2OS
Molecular Weight424.67 g/mol
Exact Mass423.93
IUPAC Name4-chloro-2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine
SMILESCOCc1nc(CSc2ccccc2F)nc(Cl)c1I
InChIInChI=1S/C13H11ClFIN2OS/c1-19-6-9-12(16)13(14)18-11(17-9)7-20-10-5-3-2-4-8(10)15/h2-5H,6-7H2,1H3
InChIKeyKHPXGCGIISAJQP-UHFFFAOYSA-N
XLogP4.31
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.67
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

{6-[(4-Chlorophenyl)sulfanyl]-2-methyl-4-pyrimidinyl}methyl methyl ether
CID 1476798
4-(4-Chlorophenyl)sulfinyl-6-(methoxymethyl)-2-methylpyrimidine
CID 1476806
4-Chloro-6-(methoxymethyl)-2-[4-(trifluoromethylsulfanyl)phenyl]pyrimidine
CID 62319959
2-[(2-Fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 66051756
2-[(2-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 66051757
N-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 66051937
4-Chloro-2-[(2-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine
CID 66052272
[2-[(4-Fluorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]methanol
CID 66066126
2-[(4-Fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 66066512
2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)-N-methylpyrimidin-4-amine
CID 66066513
N-ethyl-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidin-4-amine
CID 66066514
[2-[(3-Fluorophenyl)sulfanylmethyl]-6-methylpyrimidin-4-yl]methanol
CID 66070469

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine?
The IUPAC name of 4-chloro-2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine (CID 66293244) is 4-chloro-2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine.
What is the SMILES notation for 4-chloro-2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine?
The canonical SMILES for 4-chloro-2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine is COCc1nc(CSc2ccccc2F)nc(Cl)c1I.
What is the InChIKey of 4-chloro-2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine?
The InChIKey is KHPXGCGIISAJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFIN2OS/c1-19-6-9-12(16)13(14)18-11(17-9)7-20-10-5-3-2-4-8(10)15/h2-5H,6-7H2,1H3.
What are the key properties of 4-chloro-2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine?
4-chloro-2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine has a molecular weight of 424.67 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-fluorophenyl)sulfanylmethyl]-5-iodo-6-(methoxymethyl)pyrimidine is sourced from PubChem (CID 66293244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).